ethyl 3-[3-[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]propanoylamino]benzoate

C24H29N5O3 — CID 90369324

IUPACethyl 3-[3-[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCc2nnc(CNc3ccc(C)cc3)n2CC)c1
InChIInChI=1S/C24H29N5O3/c1-4-29-21(27-28-22(29)16-25-19-11-9-17(3)10-12-19)13-14-23(30)26-20-8-6-7-18(15-20)24(31)32-5-2/h6-12,15,25H,4-5,13-14,16H2,1-3H3,(H,26,30)
InChIKeyDVAYVOCQZINFHB-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.97
Rot. Bonds10

About ethyl 3-[3-[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]propanoylamino]benzoate

ethyl 3-[3-[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]propanoylamino]benzoate (PubChem CID 90369324) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is ethyl 3-[3-[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]propanoylamino]benzoate
PubChem CID90369324
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Nameethyl 3-[3-[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCc2nnc(CNc3ccc(C)cc3)n2CC)c1
InChIInChI=1S/C24H29N5O3/c1-4-29-21(27-28-22(29)16-25-19-11-9-17(3)10-12-19)13-14-23(30)26-20-8-6-7-18(15-20)24(31)32-5-2/h6-12,15,25H,4-5,13-14,16H2,1-3H3,(H,26,30)
InChIKeyDVAYVOCQZINFHB-UHFFFAOYSA-N
XLogP3.97
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[3-[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]propanoylamino]benzoate with MolForge

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Related Compounds

ethyl 3-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23407369
propyl 3-[3-(4-methylphenyl)propanoylamino]benzoate
CID 19220462
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 9228238
2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1206556
ethyl 3-(4-hydroxybutanoylamino)benzoate
CID 79192155
ethyl 3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoate
CID 38005419
ethyl 3-[3-(2-fluorophenyl)propanoylamino]benzoate
CID 9228364
ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride
CID 119272979
ethyl 3-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate
CID 20903855
ethyl 3-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2946012
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
ethyl 3-[3-(2-methoxyphenyl)propanoylamino]benzoate
CID 9228232

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]propanoylamino]benzoate?
The IUPAC name of ethyl 3-[3-[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]propanoylamino]benzoate (CID 90369324) is ethyl 3-[3-[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCc2nnc(CNc3ccc(C)cc3)n2CC)c1.
What is the InChIKey of ethyl 3-[3-[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]propanoylamino]benzoate?
The InChIKey is DVAYVOCQZINFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-4-29-21(27-28-22(29)16-25-19-11-9-17(3)10-12-19)13-14-23(30)26-20-8-6-7-18(15-20)24(31)32-5-2/h6-12,15,25H,4-5,13-14,16H2,1-3H3,(H,26,30).
What are the key properties of ethyl 3-[3-[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]propanoylamino]benzoate?
ethyl 3-[3-[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]propanoylamino]benzoate has a molecular weight of 435.53 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]propanoylamino]benzoate is sourced from PubChem (CID 90369324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).